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DOE OSTI2020

Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.64 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent BO4 tetrahedra and edges with six equivalent BO4 tetrahedra. There are six shorter (2.70 Å) and six longer (2.82 Å) Ca–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CaO12 cuboctahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one CaO12 cuboctahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to three Ca2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO2)3 by Materials Project

Ca(BO2)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca(BO2)5 by Materials Project

CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.50 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca(BO2)6 by Materials Project

Ba2Ca(B3O6)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.01 Å. Ca2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca(BO2)5 by Materials Project

CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with two BO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.36–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.01 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.77 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.66 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.78 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.49 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗